N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 389414
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-24(4-2)20(27)18-12-15(14-25(18)16-8-6-5-7-9-16)23-19(26)17-13-21-10-11-22-17/h10-11,13,15-16,18H,3-9,12,14H2,1-2H3,(H,23,26)/t15-,18+/m1/s1
• InChIKey: KBGYLGXLTXLZGQ-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R,5S)-1-cyclohexyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.61671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5682977
• LogD (pH = 7.4): 0.18280505
• Log P: 0.8081496
• 摩尔折射率: 103.8899 cm^3
• 极化性: 40.289703 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.12
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6